REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1h31_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEVAPGDVAI DGQGHVARPL TDAPGDPVEG RRLMTDRSVG NCIACHEVTE DATA SEQUENCE MADAQFPGTV GPSLDGVAAR YPEAMIRGIL VNSKNVFPET VMPAYYRVEG DATA SEQUENCE FNRPGIAFTS KPIEGEIRPL MTAGQIEDVV AYLMTLTQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.029 0.000 1.274 1 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1 A CB 0.000 19.012 19.000 0.019 0.000 0.831 2 E N 0.810 121.035 120.200 0.043 0.000 2.227 2 E HA 0.567 4.917 4.350 0.000 0.000 0.268 2 E C -0.611 176.035 176.600 0.076 0.000 0.990 2 E CA -1.057 55.379 56.400 0.060 0.000 0.856 2 E CB 2.336 32.089 29.700 0.088 0.000 1.159 2 E HN 0.349 nan 8.360 nan 0.000 0.401 3 V N 2.234 122.205 119.914 0.094 0.000 2.348 3 V HA 0.276 4.396 4.120 0.000 0.000 0.270 3 V C 0.263 176.497 176.094 0.234 0.000 1.037 3 V CA -0.475 61.900 62.300 0.124 0.000 0.872 3 V CB 0.664 32.549 31.823 0.103 0.000 1.002 3 V HN 0.769 nan 8.190 nan 0.000 0.464 4 A N 7.327 130.243 122.820 0.161 0.000 2.466 4 A HA 0.401 4.721 4.320 0.000 0.000 0.238 4 A C -1.003 176.615 177.584 0.057 0.000 1.074 4 A CA -0.806 51.300 52.037 0.115 0.000 0.774 4 A CB -0.140 18.880 19.000 0.033 0.000 1.015 4 A HN 0.690 nan 8.150 nan 0.000 0.498 5 P HA -0.224 nan 4.420 nan 0.000 0.219 5 P C 1.532 178.769 177.300 -0.106 0.000 1.158 5 P CA 2.412 65.245 63.100 -0.445 0.000 0.895 5 P CB 0.059 31.407 31.700 -0.586 0.000 0.792 6 G N -1.564 107.189 108.800 -0.077 0.000 2.598 6 G HA2 -0.147 3.813 3.960 0.000 0.000 0.215 6 G HA3 -0.147 3.813 3.960 0.000 0.000 0.215 6 G C 0.886 175.787 174.900 0.002 0.000 1.131 6 G CA 0.447 45.527 45.100 -0.034 0.000 0.785 6 G HN 0.214 nan 8.290 nan 0.000 0.539 7 D N -0.054 120.363 120.400 0.029 0.000 2.349 7 D HA 0.106 4.746 4.640 0.000 0.000 0.214 7 D C 0.869 177.205 176.300 0.060 0.000 1.063 7 D CA -0.091 53.933 54.000 0.041 0.000 0.847 7 D CB 0.849 41.676 40.800 0.045 0.000 0.933 7 D HN 0.028 nan 8.370 nan 0.000 0.513 8 V N 1.758 121.725 119.914 0.088 0.000 2.529 8 V HA 0.218 4.338 4.120 0.000 0.000 0.292 8 V C 0.694 176.823 176.094 0.060 0.000 1.028 8 V CA -0.603 61.756 62.300 0.099 0.000 1.074 8 V CB 0.797 32.714 31.823 0.156 0.000 0.958 8 V HN 0.119 nan 8.190 nan 0.000 0.481 9 A N 7.650 130.498 122.820 0.046 0.000 2.347 9 A HA 0.693 5.013 4.320 0.000 0.000 0.287 9 A C -0.333 177.269 177.584 0.030 0.000 1.199 9 A CA -0.214 51.841 52.037 0.030 0.000 0.851 9 A CB -0.235 18.779 19.000 0.023 0.000 1.118 9 A HN 0.773 nan 8.150 nan 0.000 0.525 10 I N 3.210 123.792 120.570 0.021 0.000 2.447 10 I HA 0.247 4.417 4.170 0.000 0.000 0.287 10 I C -0.359 175.754 176.117 -0.007 0.000 1.023 10 I CA -0.848 60.463 61.300 0.018 0.000 1.083 10 I CB 2.012 40.025 38.000 0.021 0.000 1.245 10 I HN 0.845 nan 8.210 nan 0.000 0.434 11 D N 4.475 124.863 120.400 -0.020 0.000 2.376 11 D HA 0.141 4.781 4.640 0.000 0.000 0.268 11 D C 1.381 177.627 176.300 -0.090 0.000 1.252 11 D CA -0.350 53.616 54.000 -0.057 0.000 1.041 11 D CB 0.514 41.268 40.800 -0.076 0.000 1.109 11 D HN 0.538 nan 8.370 nan 0.000 0.552 12 G N -1.918 106.814 108.800 -0.114 0.000 2.920 12 G HA2 -0.080 3.880 3.960 0.000 0.000 0.208 12 G HA3 -0.080 3.880 3.960 0.000 0.000 0.208 12 G C 0.755 175.560 174.900 -0.158 0.000 1.159 12 G CA 0.033 45.067 45.100 -0.110 0.000 0.784 12 G HN 0.259 nan 8.290 nan 0.000 0.535 13 Q N -0.456 119.186 119.800 -0.264 0.000 2.247 13 Q HA 0.231 4.571 4.340 0.000 0.000 0.211 13 Q C 1.538 177.385 176.000 -0.256 0.000 0.861 13 Q CA 0.450 56.038 55.803 -0.357 0.000 0.949 13 Q CB 0.984 29.312 28.738 -0.685 0.000 1.115 13 Q HN 0.473 nan 8.270 nan 0.000 0.507 14 G N 0.694 109.410 108.800 -0.140 0.000 2.176 14 G HA2 -0.233 3.727 3.960 0.000 0.000 0.232 14 G HA3 -0.233 3.727 3.960 0.000 0.000 0.232 14 G C -0.063 174.903 174.900 0.109 0.000 0.986 14 G CA -0.134 44.955 45.100 -0.017 0.000 0.643 14 G HN 0.509 nan 8.290 nan 0.000 0.522 15 H N -0.694 118.328 119.070 -0.080 0.000 2.551 15 H HA 0.500 5.056 4.556 0.000 0.000 0.358 15 H C -0.352 174.955 175.328 -0.036 0.000 1.151 15 H CA -0.351 55.658 56.048 -0.065 0.000 1.374 15 H CB 1.892 31.616 29.762 -0.064 0.000 1.473 15 H HN 0.085 nan 8.280 nan 0.000 0.574 16 V N 2.119 122.092 119.914 0.099 0.000 2.357 16 V HA 0.159 4.279 4.120 0.000 0.000 0.281 16 V C 0.673 176.785 176.094 0.031 0.000 1.015 16 V CA -0.339 61.992 62.300 0.051 0.000 0.827 16 V CB 0.825 32.667 31.823 0.031 0.000 1.018 16 V HN 0.969 nan 8.190 nan 0.000 0.432 17 A N 4.299 127.141 122.820 0.037 0.000 2.119 17 A HA 0.084 4.404 4.320 0.000 0.000 0.216 17 A C 1.270 178.860 177.584 0.011 0.000 1.152 17 A CA 0.643 52.694 52.037 0.024 0.000 0.708 17 A CB 0.021 19.038 19.000 0.029 0.000 0.805 17 A HN 0.665 nan 8.150 nan 0.000 0.460 18 R N 0.550 121.057 120.500 0.011 0.000 2.346 18 R HA 0.422 4.762 4.340 0.000 0.000 0.311 18 R C -3.036 173.262 176.300 -0.005 0.000 0.983 18 R CA -2.127 53.977 56.100 0.006 0.000 0.880 18 R CB 0.902 31.209 30.300 0.012 0.000 1.100 18 R HN 0.001 nan 8.270 nan 0.000 0.453 19 P HA -0.011 nan 4.420 nan 0.000 0.269 19 P C 0.171 177.452 177.300 -0.032 0.000 1.209 19 P CA 0.036 63.121 63.100 -0.026 0.000 0.776 19 P CB 0.608 32.297 31.700 -0.020 0.000 0.876 20 L N -0.119 121.062 121.223 -0.069 0.000 2.552 20 L HA 0.054 4.395 4.340 0.000 0.000 0.227 20 L C 1.182 178.027 176.870 -0.041 0.000 1.146 20 L CA 0.974 55.763 54.840 -0.086 0.000 0.858 20 L CB -0.263 41.640 42.059 -0.260 0.000 0.969 20 L HN 0.454 nan 8.230 nan 0.000 0.451 21 T N -2.462 112.073 114.554 -0.031 0.000 2.843 21 T HA 0.181 4.531 4.350 0.000 0.000 0.302 21 T C -0.155 174.542 174.700 -0.006 0.000 1.232 21 T CA -0.641 61.452 62.100 -0.011 0.000 1.009 21 T CB 1.754 70.612 68.868 -0.016 0.000 1.254 21 T HN -0.085 nan 8.240 nan 0.000 0.504 22 D N 1.221 121.622 120.400 0.001 0.000 2.249 22 D HA 0.174 4.814 4.640 0.000 0.000 0.205 22 D C 1.074 177.374 176.300 -0.000 0.000 0.962 22 D CA 0.433 54.434 54.000 0.001 0.000 0.860 22 D CB -0.275 40.528 40.800 0.005 0.000 0.955 22 D HN 0.720 nan 8.370 nan 0.000 0.505 23 A N 2.905 125.725 122.820 -0.000 0.000 2.524 23 A HA 0.163 4.483 4.320 0.000 0.000 0.271 23 A C -2.120 175.461 177.584 -0.004 0.000 1.097 23 A CA -0.575 51.461 52.037 -0.001 0.000 0.791 23 A CB -0.459 18.541 19.000 0.000 0.000 1.028 23 A HN -0.038 nan 8.150 nan 0.000 0.518 24 P HA 0.231 nan 4.420 nan 0.000 0.269 24 P C 0.639 177.937 177.300 -0.003 0.000 1.209 24 P CA 0.317 63.415 63.100 -0.003 0.000 0.776 24 P CB 0.735 32.434 31.700 -0.001 0.000 0.876 25 G N 1.101 109.899 108.800 -0.003 0.000 2.390 25 G HA2 0.203 4.163 3.960 0.000 0.000 0.270 25 G HA3 0.203 4.163 3.960 0.000 0.000 0.270 25 G C -0.642 174.264 174.900 0.010 0.000 1.211 25 G CA -0.104 44.996 45.100 -0.000 0.000 0.842 25 G HN 0.390 nan 8.290 nan 0.000 0.519 26 D N 2.938 123.344 120.400 0.010 0.000 2.411 26 D HA 0.256 4.896 4.640 0.000 0.000 0.225 26 D C -1.286 175.032 176.300 0.031 0.000 1.156 26 D CA -2.313 51.695 54.000 0.014 0.000 0.874 26 D CB 1.703 42.504 40.800 0.003 0.000 1.034 26 D HN 0.011 nan 8.370 nan 0.000 0.502 27 P HA -0.220 nan 4.420 nan 0.000 0.216 27 P C 1.602 178.960 177.300 0.096 0.000 1.157 27 P CA 0.820 64.001 63.100 0.134 0.000 0.880 27 P CB 0.303 32.079 31.700 0.128 0.000 0.791 28 V N 0.182 120.120 119.914 0.039 0.000 2.219 28 V HA -0.287 3.833 4.120 0.000 0.000 0.248 28 V C 2.533 178.583 176.094 -0.074 0.000 1.053 28 V CA 2.461 64.752 62.300 -0.015 0.000 1.009 28 V CB -1.491 30.327 31.823 -0.008 0.000 0.636 28 V HN 0.140 nan 8.190 nan 0.000 0.445 29 E N 0.986 121.157 120.200 -0.049 0.000 2.130 29 E HA -0.165 4.185 4.350 0.000 0.000 0.196 29 E C 2.132 178.672 176.600 -0.100 0.000 0.998 29 E CA 1.772 58.135 56.400 -0.062 0.000 0.806 29 E CB -0.946 28.734 29.700 -0.034 0.000 0.738 29 E HN 0.505 nan 8.360 nan 0.000 0.459 30 G N 0.855 109.603 108.800 -0.087 0.000 2.514 30 G HA2 -0.404 3.556 3.960 0.000 0.000 0.217 30 G HA3 -0.404 3.556 3.960 0.000 0.000 0.217 30 G C 1.653 176.347 174.900 -0.344 0.000 1.198 30 G CA 1.063 46.096 45.100 -0.111 0.000 0.780 30 G HN 0.331 nan 8.290 nan 0.000 0.565 31 R N 0.404 120.491 120.500 -0.689 0.000 2.162 31 R HA -0.214 4.126 4.340 0.000 0.000 0.245 31 R C 2.859 178.889 176.300 -0.449 0.000 1.129 31 R CA 2.169 57.667 56.100 -1.003 0.000 0.940 31 R CB -0.348 29.523 30.300 -0.714 0.000 0.875 31 R HN 0.378 nan 8.270 nan 0.000 0.437 32 R N 0.106 120.446 120.500 -0.267 0.000 2.096 32 R HA -0.178 4.162 4.340 0.000 0.000 0.240 32 R C 2.505 178.729 176.300 -0.126 0.000 1.139 32 R CA 1.911 57.918 56.100 -0.154 0.000 0.952 32 R CB -0.586 29.654 30.300 -0.101 0.000 0.854 32 R HN 0.316 nan 8.270 nan 0.000 0.436 33 L N 0.280 121.427 121.223 -0.126 0.000 2.131 33 L HA -0.127 4.213 4.340 0.000 0.000 0.210 33 L C 2.473 179.297 176.870 -0.076 0.000 1.092 33 L CA 1.119 55.911 54.840 -0.080 0.000 0.759 33 L CB -0.265 41.752 42.059 -0.070 0.000 0.903 33 L HN 0.228 nan 8.230 nan 0.000 0.435 34 M N -0.816 118.720 119.600 -0.107 0.000 2.549 34 M HA -0.118 4.362 4.480 0.000 0.000 0.260 34 M C 1.930 178.212 176.300 -0.031 0.000 1.076 34 M CA 1.711 56.969 55.300 -0.070 0.000 1.090 34 M CB -0.411 32.150 32.600 -0.065 0.000 1.418 34 M HN 0.402 nan 8.290 nan 0.000 0.486 35 T N -4.181 110.349 114.554 -0.041 0.000 3.014 35 T HA 0.043 4.393 4.350 0.000 0.000 0.250 35 T C 0.657 175.359 174.700 0.003 0.000 1.060 35 T CA -0.226 61.867 62.100 -0.011 0.000 1.040 35 T CB -0.068 68.786 68.868 -0.023 0.000 0.971 35 T HN 0.132 nan 8.240 nan 0.000 0.497 36 D N 2.115 122.515 120.400 -0.001 0.000 2.344 36 D HA 0.095 4.735 4.640 0.000 0.000 0.253 36 D C 1.168 177.495 176.300 0.043 0.000 1.255 36 D CA -0.203 53.807 54.000 0.016 0.000 0.894 36 D CB 0.734 41.541 40.800 0.012 0.000 1.067 36 D HN 0.181 nan 8.370 nan 0.000 0.492 37 R N 2.534 123.060 120.500 0.044 0.000 2.193 37 R HA -0.098 4.242 4.340 0.000 0.000 0.229 37 R C 1.378 177.764 176.300 0.143 0.000 1.110 37 R CA 0.706 56.847 56.100 0.068 0.000 0.988 37 R CB 0.198 30.496 30.300 -0.003 0.000 0.871 37 R HN 0.278 nan 8.270 nan 0.000 0.458 38 S N -0.475 115.302 115.700 0.128 0.000 2.447 38 S HA -0.043 4.427 4.470 0.000 0.000 0.233 38 S C 1.447 176.144 174.600 0.162 0.000 1.006 38 S CA 0.984 59.292 58.200 0.181 0.000 0.957 38 S CB 0.270 63.541 63.200 0.118 0.000 0.773 38 S HN 0.146 nan 8.310 nan 0.000 0.507 39 V N -0.430 119.559 119.914 0.125 0.000 3.654 39 V HA 0.332 4.452 4.120 0.000 0.000 0.204 39 V C 2.326 178.500 176.094 0.132 0.000 1.135 39 V CA 0.806 63.171 62.300 0.108 0.000 1.368 39 V CB -1.124 30.730 31.823 0.053 0.000 1.519 39 V HN 0.361 nan 8.190 nan 0.000 0.496 40 G N -1.090 107.736 108.800 0.043 0.000 2.441 40 G HA2 -0.083 3.877 3.960 0.000 0.000 0.212 40 G HA3 -0.083 3.877 3.960 0.000 0.000 0.212 40 G C 0.691 175.630 174.900 0.066 0.000 1.164 40 G CA 0.658 45.721 45.100 -0.061 0.000 0.811 40 G HN 0.631 nan 8.290 nan 0.000 0.535 41 N N -0.742 118.006 118.700 0.081 0.000 2.735 41 N HA -0.232 4.508 4.740 0.000 0.000 0.248 41 N C 1.245 176.825 175.510 0.117 0.000 1.083 41 N CA 0.150 53.266 53.050 0.109 0.000 0.703 41 N CB -1.207 37.380 38.487 0.166 0.000 1.005 41 N HN 0.343 nan 8.380 nan 0.000 0.550 42 C N -0.169 119.180 119.300 0.082 0.000 2.466 42 C HA -0.068 4.392 4.460 0.000 0.000 0.278 42 C C 2.625 177.721 174.990 0.175 0.000 1.288 42 C CA 0.459 59.561 59.018 0.140 0.000 1.722 42 C CB -1.098 26.687 27.740 0.076 0.000 2.017 42 C HN 0.742 nan 8.230 nan 0.000 0.488 43 I N 1.857 122.499 120.570 0.119 0.000 3.444 43 I HA 0.106 4.276 4.170 0.000 0.000 0.287 43 I C 2.051 178.225 176.117 0.095 0.000 1.302 43 I CA 1.192 62.564 61.300 0.119 0.000 1.368 43 I CB -1.840 36.211 38.000 0.086 0.000 1.048 43 I HN 0.166 nan 8.210 nan 0.000 0.487 44 A N 0.635 123.506 122.820 0.085 0.000 1.972 44 A HA -0.140 4.180 4.320 0.000 0.000 0.219 44 A C 2.255 179.855 177.584 0.027 0.000 1.169 44 A CA 1.898 53.970 52.037 0.059 0.000 0.635 44 A CB -0.895 18.141 19.000 0.061 0.000 0.810 44 A HN 0.623 nan 8.150 nan 0.000 0.446 45 C N -1.858 117.444 119.300 0.003 0.000 3.188 45 C HA 0.327 4.787 4.460 0.000 0.000 0.315 45 C C 0.516 175.336 174.990 -0.284 0.000 1.285 45 C CA -0.584 58.344 59.018 -0.150 0.000 1.729 45 C CB -0.680 26.927 27.740 -0.221 0.000 2.257 45 C HN 0.526 nan 8.230 nan 0.000 0.645 46 H N 1.254 120.354 119.070 0.048 0.000 2.538 46 H HA 0.360 4.916 4.556 0.000 0.000 0.353 46 H C -0.655 174.697 175.328 0.040 0.000 1.109 46 H CA -0.055 56.018 56.048 0.042 0.000 1.192 46 H CB 1.019 30.810 29.762 0.048 0.000 1.555 46 H HN 0.418 nan 8.280 nan 0.000 0.518 47 E N 1.798 122.093 120.200 0.158 0.000 2.313 47 E HA 0.326 4.676 4.350 0.000 0.000 0.276 47 E C -0.593 176.068 176.600 0.101 0.000 1.031 47 E CA -0.591 55.871 56.400 0.103 0.000 0.857 47 E CB 1.628 31.367 29.700 0.064 0.000 1.040 47 E HN 0.154 nan 8.360 nan 0.000 0.408 48 V N 3.208 123.170 119.914 0.080 0.000 2.380 48 V HA 0.033 4.153 4.120 0.000 0.000 0.286 48 V C 1.185 177.308 176.094 0.048 0.000 1.015 48 V CA -0.415 61.927 62.300 0.069 0.000 0.834 48 V CB 1.106 33.000 31.823 0.118 0.000 1.009 48 V HN 0.960 nan 8.190 nan 0.000 0.428 49 T N 0.016 114.585 114.554 0.026 0.000 2.737 49 T HA -0.176 4.174 4.350 0.000 0.000 0.265 49 T C 1.553 176.264 174.700 0.018 0.000 1.038 49 T CA 1.502 63.609 62.100 0.013 0.000 1.144 49 T CB -0.122 68.747 68.868 0.000 0.000 0.866 49 T HN 0.542 nan 8.240 nan 0.000 0.434 50 E N 1.469 121.683 120.200 0.023 0.000 2.284 50 E HA -0.145 4.205 4.350 0.000 0.000 0.200 50 E C 0.898 177.538 176.600 0.067 0.000 1.008 50 E CA 0.799 57.222 56.400 0.038 0.000 0.829 50 E CB -0.426 29.295 29.700 0.034 0.000 0.744 50 E HN 0.647 nan 8.360 nan 0.000 0.491 51 M N 0.243 119.888 119.600 0.075 0.000 3.654 51 M HA 0.170 4.650 4.480 0.000 0.000 0.212 51 M C 1.348 177.657 176.300 0.014 0.000 1.354 51 M CA -0.073 55.260 55.300 0.055 0.000 1.564 51 M CB 0.481 33.115 32.600 0.057 0.000 1.056 51 M HN -0.026 nan 8.290 nan 0.000 0.608 52 A N 0.419 123.242 122.820 0.006 0.000 1.997 52 A HA -0.186 4.134 4.320 0.000 0.000 0.221 52 A C 1.405 178.969 177.584 -0.033 0.000 1.172 52 A CA 1.873 53.901 52.037 -0.015 0.000 0.645 52 A CB -0.307 18.685 19.000 -0.014 0.000 0.813 52 A HN 0.553 nan 8.150 nan 0.000 0.454 53 D N -0.436 119.947 120.400 -0.028 0.000 2.349 53 D HA 0.321 4.961 4.640 0.000 0.000 0.224 53 D C 1.849 178.122 176.300 -0.045 0.000 1.029 53 D CA 0.727 54.703 54.000 -0.040 0.000 0.879 53 D CB -0.253 40.529 40.800 -0.029 0.000 0.906 53 D HN 0.441 nan 8.370 nan 0.000 0.528 54 A N 0.667 123.465 122.820 -0.036 0.000 1.870 54 A HA -0.259 4.061 4.320 0.000 0.000 0.219 54 A C 0.964 178.522 177.584 -0.043 0.000 1.286 54 A CA 1.877 53.899 52.037 -0.025 0.000 0.682 54 A CB -0.577 18.419 19.000 -0.007 0.000 0.844 54 A HN 0.328 nan 8.150 nan 0.000 0.460 55 Q N -3.848 115.886 119.800 -0.110 0.000 2.057 55 Q HA -0.057 4.283 4.340 0.000 0.000 0.279 55 Q C -1.019 174.921 176.000 -0.099 0.000 0.842 55 Q CA 0.365 56.023 55.803 -0.241 0.000 0.524 55 Q CB -1.444 27.221 28.738 -0.122 0.000 0.641 55 Q HN 1.156 nan 8.270 nan 0.000 0.321 56 F N 0.539 120.491 119.950 0.004 0.000 2.905 56 F HA -0.195 4.332 4.527 0.000 0.000 0.291 56 F C -1.710 174.094 175.800 0.006 0.000 1.002 56 F CA 0.911 58.913 58.000 0.002 0.000 0.978 56 F CB -1.424 37.574 39.000 -0.003 0.000 1.036 56 F HN 0.378 nan 8.300 nan 0.000 0.820 57 P HA 0.368 nan 4.420 nan 0.000 0.275 57 P C 0.743 178.097 177.300 0.089 0.000 1.228 57 P CA 0.243 63.400 63.100 0.096 0.000 0.786 57 P CB 1.126 32.867 31.700 0.068 0.000 0.927 58 G N 0.418 109.255 108.800 0.062 0.000 2.621 58 G HA2 0.389 4.349 3.960 0.000 0.000 0.271 58 G HA3 0.389 4.349 3.960 0.000 0.000 0.271 58 G C 0.553 175.454 174.900 0.001 0.000 1.236 58 G CA -0.024 45.092 45.100 0.026 0.000 0.958 58 G HN 0.604 nan 8.290 nan 0.000 0.512 59 T N -3.166 111.376 114.554 -0.020 0.000 3.209 59 T HA 0.179 4.529 4.350 0.000 0.000 0.295 59 T C 1.656 176.321 174.700 -0.058 0.000 0.977 59 T CA 0.337 62.421 62.100 -0.027 0.000 0.922 59 T CB 0.349 69.215 68.868 -0.004 0.000 1.152 59 T HN 0.127 nan 8.240 nan 0.000 0.527 60 V N 1.780 121.642 119.914 -0.086 0.000 2.261 60 V HA 0.185 4.305 4.120 0.000 0.000 0.246 60 V C 1.967 177.969 176.094 -0.154 0.000 1.047 60 V CA 1.872 64.113 62.300 -0.099 0.000 1.015 60 V CB -0.956 30.814 31.823 -0.088 0.000 0.642 60 V HN 0.757 nan 8.190 nan 0.000 0.446 61 G N 0.605 109.222 108.800 -0.305 0.000 2.451 61 G HA2 0.492 4.452 3.960 0.000 0.000 0.303 61 G HA3 0.492 4.452 3.960 0.000 0.000 0.303 61 G C -2.573 172.242 174.900 -0.142 0.000 1.166 61 G CA -0.944 43.933 45.100 -0.371 0.000 0.884 61 G HN 0.265 nan 8.290 nan 0.000 0.514 62 P HA 0.099 nan 4.420 nan 0.000 0.272 62 P C 0.374 177.786 177.300 0.186 0.000 1.223 62 P CA -0.158 62.988 63.100 0.077 0.000 0.784 62 P CB 1.097 32.834 31.700 0.063 0.000 0.923 63 S N 1.506 117.270 115.700 0.107 0.000 2.573 63 S HA -0.021 4.449 4.470 0.000 0.000 0.297 63 S C 1.310 175.955 174.600 0.074 0.000 1.280 63 S CA -0.279 57.980 58.200 0.099 0.000 1.061 63 S CB -0.571 62.654 63.200 0.041 0.000 0.812 63 S HN 0.348 nan 8.310 nan 0.000 0.500 64 L N 2.911 124.163 121.223 0.049 0.000 2.592 64 L HA 0.165 4.505 4.340 0.000 0.000 0.227 64 L C 0.243 177.076 176.870 -0.062 0.000 1.127 64 L CA -0.197 54.620 54.840 -0.038 0.000 0.884 64 L CB -0.314 41.684 42.059 -0.101 0.000 1.065 64 L HN 0.562 nan 8.230 nan 0.000 0.457 65 D N 1.619 121.995 120.400 -0.041 0.000 2.520 65 D HA 0.131 4.771 4.640 0.000 0.000 0.243 65 D C 1.324 177.572 176.300 -0.087 0.000 1.160 65 D CA 1.338 55.303 54.000 -0.059 0.000 0.877 65 D CB 0.905 41.682 40.800 -0.038 0.000 1.150 65 D HN 0.335 nan 8.370 nan 0.000 0.494 66 G N 1.605 110.341 108.800 -0.106 0.000 2.162 66 G HA2 -0.332 3.628 3.960 0.000 0.000 0.260 66 G HA3 -0.332 3.628 3.960 0.000 0.000 0.260 66 G C 1.109 175.909 174.900 -0.166 0.000 0.976 66 G CA 0.273 45.301 45.100 -0.120 0.000 0.655 66 G HN 0.538 nan 8.290 nan 0.000 0.533 67 V N 0.236 120.044 119.914 -0.178 0.000 2.720 67 V HA 0.196 4.316 4.120 0.000 0.000 0.256 67 V C 2.699 178.687 176.094 -0.177 0.000 1.082 67 V CA 2.732 64.890 62.300 -0.236 0.000 1.101 67 V CB -0.289 31.452 31.823 -0.136 0.000 0.693 67 V HN 1.196 nan 8.190 nan 0.000 0.479 68 A N -0.864 121.877 122.820 -0.131 0.000 2.169 68 A HA 0.398 4.718 4.320 0.000 0.000 0.212 68 A C 2.122 179.657 177.584 -0.082 0.000 1.153 68 A CA 1.120 53.103 52.037 -0.091 0.000 0.756 68 A CB -0.340 18.601 19.000 -0.098 0.000 0.813 68 A HN 0.741 nan 8.150 nan 0.000 0.471 69 A N 0.172 122.928 122.820 -0.106 0.000 2.267 69 A HA 0.159 4.479 4.320 0.000 0.000 0.213 69 A C 1.943 179.472 177.584 -0.091 0.000 1.192 69 A CA 0.710 52.697 52.037 -0.083 0.000 0.851 69 A CB -0.136 18.817 19.000 -0.079 0.000 0.881 69 A HN 0.637 nan 8.150 nan 0.000 0.494 70 R N -2.856 117.543 120.500 -0.168 0.000 2.287 70 R HA 0.288 4.628 4.340 0.000 0.000 0.197 70 R C -0.675 175.619 176.300 -0.010 0.000 0.900 70 R CA 0.032 56.019 56.100 -0.189 0.000 1.052 70 R CB 0.075 30.124 30.300 -0.419 0.000 1.117 70 R HN 0.266 nan 8.270 nan 0.000 0.568 71 Y N 2.270 122.560 120.300 -0.017 0.000 2.446 71 Y HA 0.558 5.108 4.550 0.000 0.000 0.345 71 Y C -2.381 173.479 175.900 -0.067 0.000 0.984 71 Y CA -4.196 53.880 58.100 -0.041 0.000 1.058 71 Y CB 1.131 39.564 38.460 -0.044 0.000 1.220 71 Y HN -0.076 nan 8.280 nan 0.000 0.455 72 P HA 0.121 nan 4.420 nan 0.000 0.276 72 P C 0.527 177.803 177.300 -0.039 0.000 1.252 72 P CA -0.251 62.851 63.100 0.003 0.000 0.802 72 P CB 1.514 33.211 31.700 -0.005 0.000 1.035 73 E N 1.326 121.506 120.200 -0.033 0.000 2.065 73 E HA -0.280 4.070 4.350 0.000 0.000 0.201 73 E C 1.895 178.448 176.600 -0.078 0.000 1.016 73 E CA 2.116 58.491 56.400 -0.042 0.000 0.818 73 E CB -0.667 29.016 29.700 -0.029 0.000 0.749 73 E HN 0.494 nan 8.360 nan 0.000 0.453 74 A N 0.746 123.513 122.820 -0.088 0.000 1.978 74 A HA -0.211 4.109 4.320 0.000 0.000 0.220 74 A C 2.205 179.640 177.584 -0.248 0.000 1.170 74 A CA 1.788 53.769 52.037 -0.094 0.000 0.636 74 A CB -0.606 18.389 19.000 -0.009 0.000 0.810 74 A HN 0.530 nan 8.150 nan 0.000 0.448 75 M N -0.779 118.487 119.600 -0.557 0.000 2.200 75 M HA -0.012 4.468 4.480 0.000 0.000 0.265 75 M C 1.840 177.942 176.300 -0.329 0.000 1.066 75 M CA 1.479 56.281 55.300 -0.830 0.000 1.127 75 M CB -0.216 31.756 32.600 -1.046 0.000 1.379 75 M HN 0.420 nan 8.290 nan 0.000 0.420 76 I N -0.292 120.182 120.570 -0.161 0.000 2.252 76 I HA -0.301 3.869 4.170 0.000 0.000 0.245 76 I C 2.636 178.735 176.117 -0.030 0.000 1.102 76 I CA 1.273 62.553 61.300 -0.034 0.000 1.385 76 I CB -0.524 37.482 38.000 0.011 0.000 1.064 76 I HN 0.379 nan 8.210 nan 0.000 0.414 77 R N 1.225 121.696 120.500 -0.048 0.000 2.081 77 R HA -0.135 4.205 4.340 0.000 0.000 0.235 77 R C 2.317 178.613 176.300 -0.007 0.000 1.131 77 R CA 1.629 57.712 56.100 -0.029 0.000 0.960 77 R CB -0.587 29.690 30.300 -0.038 0.000 0.856 77 R HN 0.380 nan 8.270 nan 0.000 0.436 78 G N 1.381 110.166 108.800 -0.025 0.000 2.469 78 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 78 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 78 G C 1.455 176.371 174.900 0.027 0.000 1.150 78 G CA 1.110 46.215 45.100 0.008 0.000 0.763 78 G HN 0.334 nan 8.290 nan 0.000 0.561 79 I N 0.075 120.652 120.570 0.012 0.000 2.493 79 I HA -0.063 4.107 4.170 0.000 0.000 0.254 79 I C 2.447 178.671 176.117 0.178 0.000 1.160 79 I CA 0.600 61.955 61.300 0.093 0.000 1.445 79 I CB -0.037 38.048 38.000 0.142 0.000 1.086 79 I HN 0.147 nan 8.210 nan 0.000 0.433 80 L N -0.890 120.418 121.223 0.141 0.000 2.307 80 L HA -0.030 4.310 4.340 0.000 0.000 0.211 80 L C 2.373 179.388 176.870 0.242 0.000 1.099 80 L CA 0.209 55.165 54.840 0.194 0.000 0.816 80 L CB -0.136 41.968 42.059 0.075 0.000 0.952 80 L HN 0.014 nan 8.230 nan 0.000 0.455 81 V N -0.313 119.703 119.914 0.170 0.000 2.270 81 V HA -0.127 3.993 4.120 0.000 0.000 0.245 81 V C 0.757 176.982 176.094 0.220 0.000 1.043 81 V CA 1.382 63.813 62.300 0.218 0.000 1.014 81 V CB -0.265 31.654 31.823 0.160 0.000 0.645 81 V HN 0.469 nan 8.190 nan 0.000 0.447 82 N N -1.091 117.703 118.700 0.157 0.000 2.793 82 N HA 0.054 4.794 4.740 0.000 0.000 0.251 82 N C 0.886 176.464 175.510 0.114 0.000 1.308 82 N CA 0.632 53.756 53.050 0.123 0.000 0.781 82 N CB 1.385 39.916 38.487 0.073 0.000 1.439 82 N HN 0.201 nan 8.380 nan 0.000 0.562 83 S N 2.152 117.954 115.700 0.170 0.000 2.413 83 S HA -0.241 4.229 4.470 0.000 0.000 0.237 83 S C 1.549 176.249 174.600 0.167 0.000 1.044 83 S CA 1.137 59.468 58.200 0.218 0.000 1.024 83 S CB -0.042 63.340 63.200 0.303 0.000 0.829 83 S HN 0.419 nan 8.310 nan 0.000 0.475 84 K N 1.854 122.323 120.400 0.115 0.000 2.211 84 K HA 0.143 4.463 4.320 0.000 0.000 0.203 84 K C 1.939 178.560 176.600 0.034 0.000 1.050 84 K CA 1.009 57.347 56.287 0.085 0.000 0.945 84 K CB -0.402 32.127 32.500 0.049 0.000 0.732 84 K HN 0.364 nan 8.250 nan 0.000 0.451 85 N N -0.194 118.511 118.700 0.007 0.000 2.289 85 N HA -0.114 4.626 4.740 0.000 0.000 0.184 85 N C 1.358 176.813 175.510 -0.090 0.000 1.016 85 N CA 1.068 54.100 53.050 -0.031 0.000 0.872 85 N CB 0.088 38.563 38.487 -0.019 0.000 0.973 85 N HN 0.009 nan 8.380 nan 0.000 0.433 86 V N -1.130 118.686 119.914 -0.164 0.000 2.922 86 V HA 0.141 4.261 4.120 0.000 0.000 0.242 86 V C -0.144 175.621 176.094 -0.549 0.000 1.094 86 V CA 0.663 62.705 62.300 -0.431 0.000 1.106 86 V CB 0.028 31.437 31.823 -0.690 0.000 0.799 86 V HN -0.017 nan 8.190 nan 0.000 0.474 87 F N 1.191 121.155 119.950 0.023 0.000 2.550 87 F HA 0.517 5.044 4.527 -0.000 0.000 0.348 87 F C -2.652 173.164 175.800 0.027 0.000 1.219 87 F CA -3.375 54.642 58.000 0.028 0.000 1.203 87 F CB 0.156 39.184 39.000 0.046 0.000 1.436 87 F HN -0.001 nan 8.300 nan 0.000 0.541 88 P HA -0.036 nan 4.420 nan 0.000 0.261 88 P C 0.132 177.494 177.300 0.103 0.000 1.173 88 P CA 0.932 64.090 63.100 0.097 0.000 0.760 88 P CB 0.303 32.039 31.700 0.060 0.000 0.783 89 E N -1.787 118.460 120.200 0.078 0.000 3.413 89 E HA -0.207 4.143 4.350 0.000 0.000 0.300 89 E C 0.206 176.848 176.600 0.069 0.000 0.891 89 E CA 0.746 57.183 56.400 0.061 0.000 1.050 89 E CB -1.836 27.893 29.700 0.049 0.000 1.534 89 E HN 0.503 nan 8.360 nan 0.000 0.436 90 T N -0.191 114.424 114.554 0.102 0.000 2.926 90 T HA 0.256 4.606 4.350 0.000 0.000 0.307 90 T C 1.609 176.352 174.700 0.071 0.000 1.059 90 T CA 0.224 62.381 62.100 0.094 0.000 1.122 90 T CB 1.389 70.355 68.868 0.163 0.000 0.972 90 T HN 0.299 nan 8.240 nan 0.000 0.545 91 V N 3.506 123.448 119.914 0.047 0.000 3.217 91 V HA 0.232 4.352 4.120 0.000 0.000 0.264 91 V C 1.349 177.483 176.094 0.066 0.000 1.135 91 V CA 0.486 62.813 62.300 0.045 0.000 1.142 91 V CB -1.195 30.642 31.823 0.024 0.000 0.754 91 V HN 0.896 nan 8.190 nan 0.000 0.484 92 M N 2.517 122.174 119.600 0.095 0.000 2.303 92 M HA 0.275 4.755 4.480 0.000 0.000 0.350 92 M C -2.254 174.117 176.300 0.118 0.000 1.518 92 M CA -1.252 54.143 55.300 0.158 0.000 1.070 92 M CB 0.545 33.287 32.600 0.236 0.000 1.910 92 M HN 0.069 nan 8.290 nan 0.000 0.458 93 P HA 0.033 nan 4.420 nan 0.000 0.268 93 P C -1.480 175.666 177.300 -0.257 0.000 1.208 93 P CA -0.013 62.967 63.100 -0.200 0.000 0.777 93 P CB 0.488 31.894 31.700 -0.491 0.000 0.875 94 A N 2.278 125.002 122.820 -0.160 0.000 2.269 94 A HA 0.251 4.571 4.320 0.000 0.000 0.302 94 A C -0.291 177.233 177.584 -0.101 0.000 1.266 94 A CA -0.073 51.944 52.037 -0.032 0.000 0.894 94 A CB -0.498 18.540 19.000 0.064 0.000 1.147 94 A HN 0.572 nan 8.150 nan 0.000 0.537 95 Y N 0.864 121.282 120.300 0.196 0.000 2.462 95 Y HA 0.107 4.657 4.550 0.000 0.000 0.261 95 Y C 0.534 176.603 175.900 0.283 0.000 1.146 95 Y CA 0.793 59.011 58.100 0.197 0.000 1.283 95 Y CB 0.418 38.971 38.460 0.156 0.000 1.090 95 Y HN 0.784 nan 8.280 nan 0.000 0.526 96 Y N 0.551 120.965 120.300 0.192 0.000 2.666 96 Y HA 0.404 4.954 4.550 0.000 0.000 0.264 96 Y C -0.074 175.895 175.900 0.115 0.000 1.054 96 Y CA -1.064 57.121 58.100 0.142 0.000 1.121 96 Y CB -0.081 38.449 38.460 0.118 0.000 1.190 96 Y HN -0.272 nan 8.280 nan 0.000 0.587 97 R N 0.362 120.940 120.500 0.130 0.000 2.643 97 R HA 0.600 4.940 4.340 0.000 0.000 0.272 97 R C 0.351 176.738 176.300 0.145 0.000 0.995 97 R CA -0.055 56.079 56.100 0.056 0.000 1.032 97 R CB 1.792 32.096 30.300 0.006 0.000 1.126 97 R HN 0.116 nan 8.270 nan 0.000 0.505 98 V N -2.516 117.436 119.914 0.064 0.000 3.355 98 V HA 0.438 4.558 4.120 0.000 0.000 0.330 98 V C -0.143 176.030 176.094 0.132 0.000 1.479 98 V CA -0.250 62.164 62.300 0.189 0.000 1.150 98 V CB 0.293 32.130 31.823 0.024 0.000 1.044 98 V HN 0.632 nan 8.190 nan 0.000 0.501 99 E N 0.258 120.390 120.200 -0.114 0.000 2.408 99 E HA 0.651 5.001 4.350 0.000 0.000 0.275 99 E C 0.596 176.905 176.600 -0.486 0.000 0.935 99 E CA -0.709 55.584 56.400 -0.180 0.000 0.775 99 E CB 1.934 31.547 29.700 -0.144 0.000 1.277 99 E HN 0.525 nan 8.360 nan 0.000 0.455 100 G N 0.959 109.590 108.800 -0.282 0.000 2.136 100 G HA2 -0.267 3.693 3.960 0.000 0.000 0.242 100 G HA3 -0.267 3.693 3.960 0.000 0.000 0.242 100 G C -0.239 174.470 174.900 -0.318 0.000 0.989 100 G CA 0.035 44.963 45.100 -0.287 0.000 0.682 100 G HN 0.278 nan 8.290 nan 0.000 0.522 101 F N 0.166 120.096 119.950 -0.034 0.000 2.399 101 F HA 0.587 5.114 4.527 -0.000 0.000 0.313 101 F C 0.898 176.680 175.800 -0.029 0.000 1.202 101 F CA -0.978 57.001 58.000 -0.036 0.000 1.192 101 F CB 0.602 39.575 39.000 -0.046 0.000 1.256 101 F HN 0.020 nan 8.300 nan 0.000 0.558 102 N N 0.990 119.802 118.700 0.187 0.000 2.569 102 N HA 0.255 4.995 4.740 0.000 0.000 0.254 102 N C -0.878 174.670 175.510 0.064 0.000 1.004 102 N CA -0.447 52.656 53.050 0.088 0.000 0.904 102 N CB 0.418 38.941 38.487 0.059 0.000 1.165 102 N HN 0.565 nan 8.380 nan 0.000 0.513 103 R N 0.577 121.104 120.500 0.045 0.000 3.332 103 R HA -0.100 4.240 4.340 0.000 0.000 0.263 103 R C -2.001 174.291 176.300 -0.014 0.000 1.053 103 R CA 0.158 56.267 56.100 0.015 0.000 0.705 103 R CB -1.745 28.559 30.300 0.007 0.000 1.166 103 R HN 0.528 nan 8.270 nan 0.000 0.427 104 P HA 0.153 nan 4.420 nan 0.000 0.271 104 P C 0.390 177.618 177.300 -0.121 0.000 1.220 104 P CA 0.280 63.307 63.100 -0.122 0.000 0.768 104 P CB 1.261 32.854 31.700 -0.178 0.000 0.848 105 G N 2.379 111.085 108.800 -0.156 0.000 2.509 105 G HA2 0.547 4.507 3.960 0.000 0.000 0.328 105 G HA3 0.547 4.507 3.960 0.000 0.000 0.328 105 G C -0.364 174.433 174.900 -0.172 0.000 1.194 105 G CA -1.106 43.914 45.100 -0.133 0.000 0.967 105 G HN 0.481 nan 8.290 nan 0.000 0.488 106 I N 1.970 122.462 120.570 -0.130 0.000 2.505 106 I HA 0.279 4.449 4.170 0.000 0.000 0.287 106 I C 1.446 177.458 176.117 -0.175 0.000 1.104 106 I CA 0.622 61.843 61.300 -0.132 0.000 1.387 106 I CB 0.451 38.405 38.000 -0.077 0.000 1.404 106 I HN 0.912 nan 8.210 nan 0.000 0.528 107 A N 6.301 128.967 122.820 -0.257 0.000 5.328 107 A HA -0.318 4.002 4.320 0.000 0.000 0.346 107 A C 0.501 177.687 177.584 -0.662 0.000 1.675 107 A CA 1.986 53.768 52.037 -0.426 0.000 0.717 107 A CB -1.166 17.747 19.000 -0.147 0.000 1.467 107 A HN 0.692 nan 8.150 nan 0.000 0.409 108 F N 0.402 120.340 119.950 -0.020 0.000 2.908 108 F HA 0.326 4.853 4.527 -0.000 0.000 0.328 108 F C 1.928 177.720 175.800 -0.014 0.000 1.211 108 F CA 0.659 58.649 58.000 -0.017 0.000 1.291 108 F CB 0.383 39.377 39.000 -0.010 0.000 0.962 108 F HN 0.623 nan 8.300 nan 0.000 0.505 109 T N -4.669 109.917 114.554 0.053 0.000 3.067 109 T HA 0.048 4.398 4.350 0.000 0.000 0.257 109 T C 1.428 176.141 174.700 0.023 0.000 1.105 109 T CA 0.889 63.013 62.100 0.040 0.000 1.104 109 T CB -0.037 68.837 68.868 0.011 0.000 0.925 109 T HN 0.134 nan 8.240 nan 0.000 0.498 110 S N -0.131 115.572 115.700 0.005 0.000 2.857 110 S HA -0.123 4.347 4.470 0.000 0.000 0.268 110 S C 0.146 174.737 174.600 -0.015 0.000 1.297 110 S CA 0.801 59.001 58.200 -0.001 0.000 1.280 110 S CB -1.102 62.107 63.200 0.015 0.000 1.562 110 S HN 0.639 nan 8.310 nan 0.000 0.661 111 K N 1.633 122.019 120.400 -0.022 0.000 2.118 111 K HA 0.486 4.806 4.320 0.000 0.000 0.267 111 K C -2.849 173.730 176.600 -0.036 0.000 0.991 111 K CA -2.138 54.136 56.287 -0.023 0.000 0.916 111 K CB 0.184 32.673 32.500 -0.018 0.000 1.041 111 K HN 0.083 nan 8.250 nan 0.000 0.455 112 P HA 0.150 nan 4.420 nan 0.000 0.271 112 P C -0.085 177.192 177.300 -0.038 0.000 1.216 112 P CA -0.111 62.970 63.100 -0.032 0.000 0.776 112 P CB 0.335 32.023 31.700 -0.019 0.000 0.881 113 I N 2.674 123.215 120.570 -0.048 0.000 2.598 113 I HA 0.007 4.177 4.170 0.000 0.000 0.284 113 I C 0.832 176.934 176.117 -0.026 0.000 1.140 113 I CA 0.591 61.864 61.300 -0.046 0.000 1.420 113 I CB 0.012 37.977 38.000 -0.058 0.000 1.387 113 I HN 0.259 nan 8.210 nan 0.000 0.553 114 E N 5.324 125.511 120.200 -0.021 0.000 2.145 114 E HA 0.592 4.942 4.350 0.000 0.000 0.270 114 E C 0.374 176.967 176.600 -0.011 0.000 0.906 114 E CA -0.404 55.988 56.400 -0.013 0.000 0.761 114 E CB 1.761 31.455 29.700 -0.011 0.000 1.116 114 E HN 0.868 nan 8.360 nan 0.000 0.408 115 G N 2.979 111.775 108.800 -0.007 0.000 2.482 115 G HA2 -0.247 3.713 3.960 0.000 0.000 0.214 115 G HA3 -0.247 3.713 3.960 0.000 0.000 0.214 115 G C -0.488 174.408 174.900 -0.006 0.000 1.271 115 G CA -0.840 44.256 45.100 -0.006 0.000 0.944 115 G HN 0.596 nan 8.290 nan 0.000 0.568 116 E N 0.141 120.337 120.200 -0.006 0.000 2.558 116 E HA 0.200 4.550 4.350 0.000 0.000 0.255 116 E C 0.512 177.106 176.600 -0.009 0.000 0.968 116 E CA 0.023 56.419 56.400 -0.006 0.000 0.939 116 E CB 0.067 29.762 29.700 -0.008 0.000 0.921 116 E HN 0.363 nan 8.360 nan 0.000 0.477 117 I N 5.528 126.098 120.570 -0.000 0.000 2.471 117 I HA 0.086 4.256 4.170 0.000 0.000 0.286 117 I C 0.800 176.909 176.117 -0.013 0.000 1.079 117 I CA 0.053 61.349 61.300 -0.006 0.000 1.398 117 I CB 0.542 38.569 38.000 0.045 0.000 1.403 117 I HN 0.336 nan 8.210 nan 0.000 0.530 118 R N 7.293 127.775 120.500 -0.029 0.000 2.500 118 R HA 0.424 4.764 4.340 0.000 0.000 0.277 118 R C -2.265 174.024 176.300 -0.018 0.000 1.026 118 R CA -1.630 54.458 56.100 -0.020 0.000 1.058 118 R CB 0.357 30.652 30.300 -0.009 0.000 1.078 118 R HN 0.371 nan 8.270 nan 0.000 0.509 119 P HA 0.029 nan 4.420 nan 0.000 0.272 119 P C 0.677 178.034 177.300 0.095 0.000 1.223 119 P CA -0.131 63.000 63.100 0.052 0.000 0.784 119 P CB 0.707 32.439 31.700 0.054 0.000 0.923 120 L N 0.065 121.358 121.223 0.116 0.000 2.129 120 L HA -0.103 4.237 4.340 0.000 0.000 0.212 120 L C 1.390 178.399 176.870 0.231 0.000 1.087 120 L CA 1.694 56.626 54.840 0.154 0.000 0.757 120 L CB -0.427 41.755 42.059 0.204 0.000 0.896 120 L HN 0.408 nan 8.230 nan 0.000 0.434 121 M N -1.185 118.589 119.600 0.290 0.000 2.446 121 M HA 0.249 4.729 4.480 0.000 0.000 0.294 121 M C 0.074 176.536 176.300 0.269 0.000 1.158 121 M CA -0.531 54.907 55.300 0.229 0.000 0.899 121 M CB 2.397 35.109 32.600 0.186 0.000 1.687 121 M HN -0.037 nan 8.290 nan 0.000 0.455 122 T N -0.375 114.288 114.554 0.182 0.000 2.766 122 T HA 0.415 4.765 4.350 0.000 0.000 0.295 122 T C 1.237 175.990 174.700 0.089 0.000 1.024 122 T CA 0.009 62.231 62.100 0.204 0.000 1.018 122 T CB 0.985 69.924 68.868 0.118 0.000 1.002 122 T HN 0.740 nan 8.240 nan 0.000 0.532 123 A N 1.665 124.520 122.820 0.059 0.000 1.884 123 A HA 0.032 4.352 4.320 0.000 0.000 0.219 123 A C 2.566 180.092 177.584 -0.095 0.000 1.197 123 A CA 2.371 54.308 52.037 -0.167 0.000 0.637 123 A CB -1.914 17.056 19.000 -0.049 0.000 0.827 123 A HN 1.199 nan 8.150 nan 0.000 0.450 124 G N -1.080 107.707 108.800 -0.022 0.000 2.491 124 G HA2 -0.309 3.651 3.960 0.000 0.000 0.218 124 G HA3 -0.309 3.651 3.960 0.000 0.000 0.218 124 G C 1.604 176.490 174.900 -0.024 0.000 1.180 124 G CA 1.155 46.245 45.100 -0.017 0.000 0.774 124 G HN 0.672 nan 8.290 nan 0.000 0.562 125 Q N -0.227 119.567 119.800 -0.011 0.000 2.135 125 Q HA -0.045 4.295 4.340 0.000 0.000 0.204 125 Q C 2.659 178.638 176.000 -0.036 0.000 0.981 125 Q CA 1.101 56.896 55.803 -0.013 0.000 0.856 125 Q CB -0.218 28.526 28.738 0.011 0.000 0.902 125 Q HN 0.556 nan 8.270 nan 0.000 0.425 126 I N 0.595 121.129 120.570 -0.060 0.000 2.252 126 I HA -0.234 3.936 4.170 0.000 0.000 0.245 126 I C 2.222 178.297 176.117 -0.070 0.000 1.102 126 I CA 0.853 62.102 61.300 -0.084 0.000 1.385 126 I CB -0.175 37.729 38.000 -0.159 0.000 1.064 126 I HN 0.161 nan 8.210 nan 0.000 0.414 127 E N 0.793 120.949 120.200 -0.074 0.000 2.072 127 E HA -0.204 4.146 4.350 0.000 0.000 0.191 127 E C 1.749 178.336 176.600 -0.020 0.000 0.985 127 E CA 1.178 57.548 56.400 -0.049 0.000 0.801 127 E CB -0.379 29.293 29.700 -0.048 0.000 0.750 127 E HN 0.426 nan 8.360 nan 0.000 0.452 128 D N 0.137 120.527 120.400 -0.017 0.000 2.104 128 D HA -0.124 4.516 4.640 0.000 0.000 0.194 128 D C 2.076 178.389 176.300 0.023 0.000 0.994 128 D CA 0.805 54.804 54.000 -0.001 0.000 0.830 128 D CB -0.219 40.573 40.800 -0.014 0.000 0.959 128 D HN 0.017 nan 8.370 nan 0.000 0.452 129 V N 0.360 120.278 119.914 0.007 0.000 2.427 129 V HA -0.166 3.954 4.120 0.000 0.000 0.248 129 V C 2.569 178.711 176.094 0.079 0.000 1.051 129 V CA 0.859 63.183 62.300 0.040 0.000 1.048 129 V CB -0.240 31.570 31.823 -0.021 0.000 0.666 129 V HN 0.061 nan 8.190 nan 0.000 0.456 130 V N 0.348 120.276 119.914 0.024 0.000 2.343 130 V HA -0.239 3.881 4.120 0.000 0.000 0.247 130 V C 2.714 178.818 176.094 0.017 0.000 1.051 130 V CA 1.867 64.172 62.300 0.009 0.000 1.036 130 V CB -1.104 30.709 31.823 -0.016 0.000 0.654 130 V HN 0.554 nan 8.190 nan 0.000 0.451 131 A N -0.558 122.281 122.820 0.031 0.000 1.892 131 A HA -0.310 4.010 4.320 0.000 0.000 0.218 131 A C 2.172 179.788 177.584 0.054 0.000 1.188 131 A CA 2.391 54.447 52.037 0.032 0.000 0.631 131 A CB -0.855 18.168 19.000 0.038 0.000 0.822 131 A HN 0.629 nan 8.150 nan 0.000 0.447 132 Y N 0.608 120.888 120.300 -0.033 0.000 2.070 132 Y HA -0.209 4.341 4.550 0.000 0.000 0.280 132 Y C 2.032 177.910 175.900 -0.035 0.000 1.148 132 Y CA 1.933 60.014 58.100 -0.033 0.000 1.125 132 Y CB -0.661 37.777 38.460 -0.037 0.000 0.975 132 Y HN 0.212 nan 8.280 nan 0.000 0.492 133 L N -0.433 120.706 121.223 -0.140 0.000 2.137 133 L HA -0.320 4.020 4.340 0.000 0.000 0.213 133 L C 2.295 179.029 176.870 -0.227 0.000 1.085 133 L CA 1.278 55.977 54.840 -0.235 0.000 0.760 133 L CB -0.596 41.422 42.059 -0.069 0.000 0.893 133 L HN 0.355 nan 8.230 nan 0.000 0.434 134 M N -0.660 118.850 119.600 -0.149 0.000 2.557 134 M HA -0.070 4.411 4.480 0.000 0.000 0.259 134 M C 2.271 178.487 176.300 -0.141 0.000 1.086 134 M CA 1.523 56.755 55.300 -0.113 0.000 1.096 134 M CB -1.271 31.292 32.600 -0.063 0.000 1.424 134 M HN 0.412 nan 8.290 nan 0.000 0.488 135 T N -2.692 111.732 114.554 -0.218 0.000 3.100 135 T HA 0.119 4.469 4.350 0.000 0.000 0.253 135 T C 1.061 175.628 174.700 -0.221 0.000 1.118 135 T CA 0.073 62.056 62.100 -0.195 0.000 1.058 135 T CB -0.324 68.434 68.868 -0.183 0.000 0.953 135 T HN 0.331 nan 8.240 nan 0.000 0.515 136 L N 3.403 124.461 121.223 -0.276 0.000 2.727 136 L HA 0.250 4.590 4.340 0.000 0.000 0.237 136 L C 1.734 178.515 176.870 -0.148 0.000 1.370 136 L CA -0.141 54.566 54.840 -0.221 0.000 1.248 136 L CB -0.668 41.240 42.059 -0.252 0.000 1.556 136 L HN 0.429 nan 8.230 nan 0.000 0.420 137 T N -3.052 111.432 114.554 -0.117 0.000 3.081 137 T HA 0.051 4.401 4.350 0.000 0.000 0.250 137 T C 0.652 175.307 174.700 -0.076 0.000 1.100 137 T CA -0.128 61.919 62.100 -0.089 0.000 1.038 137 T CB 0.423 69.248 68.868 -0.071 0.000 0.962 137 T HN 0.573 nan 8.240 nan 0.000 0.516 138 Q N 0.000 119.753 119.800 -0.078 0.000 2.315 138 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 138 Q CA 0.000 55.766 55.803 -0.061 0.000 1.022 138 Q CB 0.000 28.704 28.738 -0.057 0.000 1.108 138 Q HN 0.000 nan 8.270 nan 0.000 0.481